3,3,4,4-tetradeuterio-5-methylhexan-2-one

C7H14O — CID 158019500

IUPAC3,3,4,4-tetradeuterio-5-methylhexan-2-one
SMILES[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C
InChIInChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3/i4D2,5D2
InChIKeyFFWSICBKRCICMR-CQOLUAMGSA-N
MW118.21 g/mol
LogP2.01
Rot. Bonds3

About 3,3,4,4-tetradeuterio-5-methylhexan-2-one

3,3,4,4-tetradeuterio-5-methylhexan-2-one (PubChem CID 158019500) has the molecular formula C7H14O and a molecular weight of 118.21 g/mol. Its IUPAC name is 3,3,4,4-tetradeuterio-5-methylhexan-2-one.

Molecular Properties

Compound Name3,3,4,4-tetradeuterio-5-methylhexan-2-one
PubChem CID158019500
Molecular FormulaC7H14O
Molecular Weight118.21 g/mol
Exact Mass118.13
IUPAC Name3,3,4,4-tetradeuterio-5-methylhexan-2-one
SMILES[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C
InChIInChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3/i4D2,5D2
InChIKeyFFWSICBKRCICMR-CQOLUAMGSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)
CID 159540078
3-deuteriobutan-2-one
CID 159540848
4,7-dimethyloctan-2-one
CID 21437689
2,2-dideuterio-3-methylbutanoic acid
CID 10844347
methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
3-deuteriobutan-2-one;propane
CID 158792015
18-methylnonadecan-2-one
CID 90921447
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
8-methylnonan-2-one
CID 528744

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetradeuterio-5-methylhexan-2-one?
The IUPAC name of 3,3,4,4-tetradeuterio-5-methylhexan-2-one (CID 158019500) is 3,3,4,4-tetradeuterio-5-methylhexan-2-one.
What is the SMILES notation for 3,3,4,4-tetradeuterio-5-methylhexan-2-one?
The canonical SMILES for 3,3,4,4-tetradeuterio-5-methylhexan-2-one is [2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.
What is the InChIKey of 3,3,4,4-tetradeuterio-5-methylhexan-2-one?
The InChIKey is FFWSICBKRCICMR-CQOLUAMGSA-N. The full InChI is InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3/i4D2,5D2.
What are the key properties of 3,3,4,4-tetradeuterio-5-methylhexan-2-one?
3,3,4,4-tetradeuterio-5-methylhexan-2-one has a molecular weight of 118.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetradeuterio-5-methylhexan-2-one is sourced from PubChem (CID 158019500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).